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Designing meaningful density functional theory calculations in materials science—a primer

✍ Scribed by Mattsson, Ann E; Schultz, Peter A; Desjarlais, Michael P; Mattsson, Thomas R; Leung, Kevin


Book ID
120003594
Publisher
Institute of Physics
Year
2004
Tongue
English
Weight
806 KB
Volume
13
Category
Article
ISSN
0965-0393

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Although our microscopic view of solids is still evolving, for a large class of materials one can construct a useful first principles or ''standard model'' of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied